ethyl 3-amino-5-(6-bromo-2-pyridinyl)-1H-pyrazole-4-carboxylate

C11H11BrN4O2 — CID 88691666

IUPACethyl 3-amino-5-(6-bromo-2-pyridinyl)-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1c(N)n[nH]c1-c1cccc(Br)n1
InChIInChI=1S/C11H11BrN4O2/c1-2-18-11(17)8-9(15-16-10(8)13)6-4-3-5-7(12)14-6/h3-5H,2H2,1H3,(H3,13,15,16)
InChIKeyPSYJBHYCAPAMEO-UHFFFAOYSA-N
MW311.14 g/mol
LogP1.99
Rot. Bonds3

About ethyl 3-amino-5-(6-bromo-2-pyridinyl)-1H-pyrazole-4-carboxylate

ethyl 3-amino-5-(6-bromo-2-pyridinyl)-1H-pyrazole-4-carboxylate (PubChem CID 88691666) has the molecular formula C11H11BrN4O2 and a molecular weight of 311.14 g/mol. Its IUPAC name is ethyl 3-amino-5-(6-bromo-2-pyridinyl)-1H-pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-amino-5-(6-bromo-2-pyridinyl)-1H-pyrazole-4-carboxylate
PubChem CID88691666
Molecular FormulaC11H11BrN4O2
Molecular Weight311.14 g/mol
Exact Mass310.01
IUPAC Nameethyl 3-amino-5-(6-bromo-2-pyridinyl)-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1c(N)n[nH]c1-c1cccc(Br)n1
InChIInChI=1S/C11H11BrN4O2/c1-2-18-11(17)8-9(15-16-10(8)13)6-4-3-5-7(12)14-6/h3-5H,2H2,1H3,(H3,13,15,16)
InChIKeyPSYJBHYCAPAMEO-UHFFFAOYSA-N
XLogP1.99
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.14
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-(6-bromo-2-pyridinyl)-5-chloro-1H-pyrazole-4-carboxylate
CID 23055492
ethyl 6-(6-bromo-2-pyridinyl)pyridine-2-carboxylate
CID 10892158
ethyl 6-bromopyridine-2-carboxylate
CID 2758810
ethyl 3,5-diamino-1H-pyrazole-4-carboxylate
CID 4126248
ethyl 3-amino-5-ethyl-1H-pyrazole-4-carboxylate
CID 15186424
ethyl 3-amino-1-bromoisoquinoline-4-carboxylate
CID 14472958
ethyl 3,6-dibromopyridine-2-carboxylate
CID 46311333
ethyl 2-amino-6-hydroxybenzoate
CID 70700315
ethyl 5-[6-(5-ethoxycarbonyl-3,4-diethyl-1H-pyrrol-2-yl)-2-pyridinyl]-3,4-diethyl-1H-pyrrole-2-carboxylate
CID 101411468
(6-bromo-2-pyridinyl)methanol;ethyl 6-bromopyridine-2-carboxylate
CID 162039254
ethyl 2,6-dimethylbenzoate
CID 520807
ethyl 6-amino-2-bromo-3-methylbenzoate
CID 131699648

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-5-(6-bromo-2-pyridinyl)-1H-pyrazole-4-carboxylate?
The IUPAC name of ethyl 3-amino-5-(6-bromo-2-pyridinyl)-1H-pyrazole-4-carboxylate (CID 88691666) is ethyl 3-amino-5-(6-bromo-2-pyridinyl)-1H-pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 3-amino-5-(6-bromo-2-pyridinyl)-1H-pyrazole-4-carboxylate?
The canonical SMILES for ethyl 3-amino-5-(6-bromo-2-pyridinyl)-1H-pyrazole-4-carboxylate is CCOC(=O)c1c(N)n[nH]c1-c1cccc(Br)n1.
What is the InChIKey of ethyl 3-amino-5-(6-bromo-2-pyridinyl)-1H-pyrazole-4-carboxylate?
The InChIKey is PSYJBHYCAPAMEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN4O2/c1-2-18-11(17)8-9(15-16-10(8)13)6-4-3-5-7(12)14-6/h3-5H,2H2,1H3,(H3,13,15,16).
What are the key properties of ethyl 3-amino-5-(6-bromo-2-pyridinyl)-1H-pyrazole-4-carboxylate?
ethyl 3-amino-5-(6-bromo-2-pyridinyl)-1H-pyrazole-4-carboxylate has a molecular weight of 311.14 g/mol, XLogP of 1.99, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-5-(6-bromo-2-pyridinyl)-1H-pyrazole-4-carboxylate is sourced from PubChem (CID 88691666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).